2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile

C9H8ClFN2O — CID 19986362

IUPAC2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
SMILESCC(C#N)Oc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H8ClFN2O/c1-5(4-12)14-9-3-8(13)7(11)2-6(9)10/h2-3,5H,13H2,1H3
InChIKeyINVGEVWGDZPCDD-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.35
Rot. Bonds2

About 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile

2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile (PubChem CID 19986362) has the molecular formula C9H8ClFN2O and a molecular weight of 214.63 g/mol. Its IUPAC name is 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
PubChem CID19986362
Molecular FormulaC9H8ClFN2O
Molecular Weight214.63 g/mol
Exact Mass214.03
IUPAC Name2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
SMILESCC(C#N)Oc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H8ClFN2O/c1-5(4-12)14-9-3-8(13)7(11)2-6(9)10/h2-3,5H,13H2,1H3
InChIKeyINVGEVWGDZPCDD-UHFFFAOYSA-N
XLogP2.35
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-propan-2-yloxyaniline
CID 130516814
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
4-chloro-2-fluoro-5-prop-1-ynoxyaniline
CID 130018887
2-amino-5-chloro-4-propan-2-yloxybenzonitrile
CID 20506444
2-(2-amino-6-chlorophenoxy)propanenitrile
CID 107715942
4-chloro-2-fluoro-5-propan-2-yloxybenzenediazonium
CID 11230465
1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
CID 158676801
4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 170900456
2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile
CID 82504829
4-[1-(2,6-dichlorophenyl)ethoxy]-5-fluorobenzene-1,2-diamine
CID 68510717
2-[2-fluoro-4-(hydroxymethyl)phenoxy]propanenitrile
CID 107690970
2,5-dichloro-4-propan-2-yloxyaniline
CID 84819900

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile?
The IUPAC name of 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile (CID 19986362) is 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile.
What is the SMILES notation for 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile?
The canonical SMILES for 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile is CC(C#N)Oc1cc(N)c(F)cc1Cl.
What is the InChIKey of 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile?
The InChIKey is INVGEVWGDZPCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O/c1-5(4-12)14-9-3-8(13)7(11)2-6(9)10/h2-3,5H,13H2,1H3.
What are the key properties of 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile?
2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile has a molecular weight of 214.63 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile is sourced from PubChem (CID 19986362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).